4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide

C12H12BrClN2O — CID 80973820

IUPAC4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClN2O/c1-2-6-16(7-5-15)12(17)9-3-4-10(13)11(14)8-9/h3-4,8H,2,6-7H2,1H3
InChIKeyKTSFQKJMWMDQMK-UHFFFAOYSA-N
MW315.60 g/mol
LogP3.48
Rot. Bonds4

About 4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide

4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide (PubChem CID 80973820) has the molecular formula C12H12BrClN2O and a molecular weight of 315.60 g/mol. Its IUPAC name is 4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide.

Molecular Properties

Compound Name4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
PubChem CID80973820
Molecular FormulaC12H12BrClN2O
Molecular Weight315.60 g/mol
Exact Mass313.98
IUPAC Name4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide
SMILESCCCN(CC#N)C(=O)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H12BrClN2O/c1-2-6-16(7-5-15)12(17)9-3-4-10(13)11(14)8-9/h3-4,8H,2,6-7H2,1H3
InChIKeyKTSFQKJMWMDQMK-UHFFFAOYSA-N
XLogP3.48
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(cyanomethyl)-4-methyl-N-propylbenzamide
CID 63195064
N-benzyl-4-bromo-3-chloro-N-(cyanomethyl)benzamide
CID 80973098
3,4-dichloro-N,N-bis(cyanomethyl)benzamide
CID 5018129
4-bromo-N-(2-bromoethyl)-3-chloro-N-ethylbenzamide
CID 81308136
4-bromo-N-butyl-3-chloro-N-(2-hydroxyethyl)benzamide
CID 81295569
4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 81005730
2-chloro-N-(cyanomethyl)-5-hydroxy-N-propylbenzamide
CID 106500989
3-bromo-N,N-bis(cyanomethyl)-4-methylbenzamide
CID 79462556
4-bromo-3-chloro-N-propyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106610449
4-chloro-N-(cyanomethyl)-2-fluoro-N-propylbenzamide
CID 61227255
4-bromo-3-chloro-N-(1-cyanoethyl)-N-methylbenzamide
CID 81295295
4-bromo-3-chloro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)benzamide
CID 115902316

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide?
The IUPAC name of 4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide (CID 80973820) is 4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide.
What is the SMILES notation for 4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide?
The canonical SMILES for 4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide is CCCN(CC#N)C(=O)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide?
The InChIKey is KTSFQKJMWMDQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2O/c1-2-6-16(7-5-15)12(17)9-3-4-10(13)11(14)8-9/h3-4,8H,2,6-7H2,1H3.
What are the key properties of 4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide?
4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide has a molecular weight of 315.60 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-chloro-N-(cyanomethyl)-N-propylbenzamide is sourced from PubChem (CID 80973820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).